N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H15N3O4 — CID 51098221

IUPACN-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCc1noc(-c2ccccc2)n1)C1COc2ccccc2O1
InChIInChI=1S/C18H15N3O4/c22-17(15-11-23-13-8-4-5-9-14(13)24-15)19-10-16-20-18(25-21-16)12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,22)
InChIKeyJHVHJJIQDKGRTA-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.19
Rot. Bonds4

About N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 51098221) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID51098221
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC NameN-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCc1noc(-c2ccccc2)n1)C1COc2ccccc2O1
InChIInChI=1S/C18H15N3O4/c22-17(15-11-23-13-8-4-5-9-14(13)24-15)19-10-16-20-18(25-21-16)12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,22)
InChIKeyJHVHJJIQDKGRTA-UHFFFAOYSA-N
XLogP2.19
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 39835415
(3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1092700
(3S)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94812085
N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108749292
(5S)-3-(4-chlorophenyl)-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51498728
2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 126777085
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 132654968
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 132654967
N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2867490
5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 125148607
N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 47250318
N-[(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 78986031

Frequently Asked Questions

What is the IUPAC name of N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 51098221) is N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCc1noc(-c2ccccc2)n1)C1COc2ccccc2O1.
What is the InChIKey of N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is JHVHJJIQDKGRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c22-17(15-11-23-13-8-4-5-9-14(13)24-15)19-10-16-20-18(25-21-16)12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,22).
What are the key properties of N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 337.34 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 51098221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).